1-[cyclohexyl(methyl)amino]-3-{2-[(cyclopentylamino)methyl]phenoxy}propan-2-ol

• ChemBase ID: 566018
• Molecular Formular: C22H36N2O2
• Molecular Mass: 360.53344
• Monoisotopic Mass: 360.2776784
• SMILES: N(CC(COc1c(CNC2CCCC2)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNC1CCCC1
• InChI: InChI=1S/C22H36N2O2/c1-24(20-12-3-2-4-13-20)16-21(25)17-26-22-14-8-5-9-18(22)15-23-19-10-6-7-11-19/h5,8-9,14,19-21,23,25H,2-4,6-7,10-13,15-17H2,1H3
• InChIKey: QHUMRKMKUMXTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-{2-[(cyclopentylamino)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-{2-[(cyclopentylamino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-{2-[(cyclopentylamino)methyl]phenoxy}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.676164
• LogD (pH = 7.4): -0.4224247
• Log P: 3.9162054
• Molar Refractivity: 107.1782 cm^3
• Polarizability: 42.69899 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.37
• LOG S: -2.94
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9